N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 531660
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1C(C)C)c1cnc(N(Cc2nc(no2)CC)C)cc1
• Canonical SMILES: CCc1noc(n1)CN(c1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H20N6O2/c1-5-12-18-14(23-20-12)9-22(4)13-7-6-11(8-17-13)16-19-15(10(2)3)21-24-16/h6-8,10H,5,9H2,1-4H3
• InChIKey: OBSBUUNMPLAYSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methylpyridin-2-amine
• 别名: N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.940257
• LogD (pH = 7.4): 4.015155
• Log P: 4.016203
• 摩尔折射率: 101.9937 cm^3
• 极化性: 33.433517 Å^3
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.99
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 4